1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide

C13H14N4O2S — CID 81303375

IUPAC1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(OC)ccc2C(N)=S)n1
InChIInChI=1S/C13H14N4O2S/c1-15-13(18)10-5-6-17(16-10)11-7-8(19-2)3-4-9(11)12(14)20/h3-7H,1-2H3,(H2,14,20)(H,15,18)
InChIKeyDVHDXOPAPMUFEF-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.87
Rot. Bonds4

About 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide

1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 81303375) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
PubChem CID81303375
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(OC)ccc2C(N)=S)n1
InChIInChI=1S/C13H14N4O2S/c1-15-13(18)10-5-6-17(16-10)11-7-8(19-2)3-4-9(11)12(14)20/h3-7H,1-2H3,(H2,14,20)(H,15,18)
InChIKeyDVHDXOPAPMUFEF-UHFFFAOYSA-N
XLogP0.87
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide (CID 81303375) is 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2cc(OC)ccc2C(N)=S)n1.
What is the InChIKey of 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is DVHDXOPAPMUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-15-13(18)10-5-6-17(16-10)11-7-8(19-2)3-4-9(11)12(14)20/h3-7H,1-2H3,(H2,14,20)(H,15,18).
What are the key properties of 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide?
1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-5-methoxyphenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 81303375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).